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Simulators driven by deep learning are gaining popularity as a tool for efficiently emulating accurate but expensive numerical simulators. Successful applications of such neural simulators can be found in the domains of physics, chemistry,…

Quantitative Methods · Quantitative Biology 2022-11-04 Koen Minartz , Yoeri Poels , Vlado Menkovski

Multivariate time series (MTS) data are becoming increasingly ubiquitous in diverse domains, e.g., IoT systems, health informatics, and 5G networks. To obtain an effective representation of MTS data, it is not only essential to consider…

Machine Learning · Computer Science 2020-10-06 Yang Jiao , Kai Yang , Shaoyu Dou , Pan Luo , Sijia Liu , Dongjin Song

Neural operator surrogates for time-dependent partial differential equations (PDEs) conventionally employ autoregressive prediction schemes, which accumulate error over long rollouts and require uniform temporal discretization. We introduce…

Machine Learning · Computer Science 2025-12-08 Xianglong Hou , Xinquan Huang , Paris Perdikaris

The long runtime associated with simulating multidisciplinary systems challenges the use of Bayesian optimization for multidisciplinary design optimization (MDO). This is particularly the case if the coupled system is modeled in a…

Computational Engineering, Finance, and Science · Computer Science 2024-08-19 Susanna Baars , Jigar Parekh , Ihar Antonau , Philipp Bekemeyer , Ulrich Römer

Model-based reinforcement learning (MBRL) approaches rely on discrete-time state transition models whereas physical systems and the vast majority of control tasks operate in continuous-time. To avoid time-discretization approximation of the…

Machine Learning · Computer Science 2021-06-14 Çağatay Yıldız , Markus Heinonen , Harri Lähdesmäki

We study the policy evaluation problem in multi-agent reinforcement learning where a group of agents, with jointly observed states and private local actions and rewards, collaborate to learn the value function of a given policy via local…

Optimization and Control · Mathematics 2021-11-08 Dongsheng Ding , Xiaohan Wei , Zhuoran Yang , Zhaoran Wang , Mihailo R. Jovanović

Molecular dynamics (MD) simulation is a powerful tool for studying biomolecular structural changes, molecular recognition, transmembrane transport, and functional mechanisms. However, its practical bottleneck lies not only in software…

Quantitative Methods · Quantitative Biology 2026-04-22 Zhenyu Ma , Chunyi Yang , Yuyang Song , Jingyi Zhu , Letian Yang , Limei Xu , Min Xiao , Xukai Jiang

Representation learning of the task-oriented attention while tracking instrument holds vast potential in image-guided robotic surgery. Incorporating cognitive ability to automate the camera control enables the surgeon to concentrate more on…

Computer Vision and Pattern Recognition · Computer Science 2021-12-16 Mobarakol Islam , Vibashan VS , Chwee Ming Lim , Hongliang Ren

Data-driven methods have emerged as powerful tools for modeling the responses of complex nonlinear materials directly from experimental measurements. Among these methods, the data-driven constitutive models present advantages in physical…

Machine Learning · Computer Science 2025-05-05 Jihong Wang , Xiaochuan Tian , Zhongqiang Zhang , Stewart Silling , Siavash Jafarzadeh , Yue Yu

Test-Time Adaptation (TTA) enables pre-trained models to adjust to distribution shift by learning from unlabeled test-time streams. However, existing methods typically treat these streams as independent samples, overlooking the supervisory…

Machine Learning · Computer Science 2026-01-30 Young Kyung Kim , Oded Schlesinger , Qiangqiang Wu , J. Matías Di Martino , Guillermo Sapiro

Out-of-time-ordered correlators (OTOCs) are of crucial importance for studying a wide variety of fundamental phenomena in quantum physics, ranging from information scrambling to quantum chaos and many-body localization. However, apart from…

Quantum Physics · Physics 2020-07-01 Yukai Wu , L. -M. Duan , Dong-Ling Deng

Learning models of dynamical systems with external inputs, which may be, for example, nonsmooth or piecewise, is crucial for studying complex phenomena and predicting future state evolution, which is essential for applications such as…

Machine Learning · Computer Science 2025-04-16 Zhaoyi Li , Wenjie Mei , Ke Yu , Yang Bai , Shihua Li

Out-of-time ordered (OTO) correlation functions describe scrambling of information in correlated quantum matter. They are of particular interest in incoherent quantum systems lacking well defined quasi-particles. Thus far, it is largely…

Quantum Gases · Physics 2017-06-06 A. Bohrdt , C. B. Mendl , M. Endres , M. Knap

A persistent paradox in time-series forecasting is that structurally simple MLP and linear models often outperform high-capacity Transformers. We argue that this gap arises from a mismatch in the sequence-modeling primitive: while many…

Machine Learning · Computer Science 2026-05-13 Jevon Twitty , Vinh Pham , Nitiwith Rotchanarak , Viresh Pati , Yubin Kim , Shihao Yang , Jiecheng Lu

$\textbf{This is the conference version of our paper: Spatiotemporal Implicit Neural Representation as a Generalized Traffic Data Learner}$. Spatiotemporal Traffic Data (STTD) measures the complex dynamical behaviors of the multiscale…

Machine Learning · Computer Science 2024-06-14 Tong Nie , Guoyang Qin , Wei Ma , Jian Sun

Ultrafast, time-resolved spectroscopies enable the direct observation of non-equilibrium processes in condensed-phase systems and have revealed key insights into energy transport, hydrogen-bond dynamics, and vibrational coupling. While ab…

Chemical Physics · Physics 2025-09-01 Kit Joll , Philipp Schienbein

Molecule pretraining has quickly become the go-to schema to boost the performance of AI-based drug discovery. Naturally, molecules can be represented as 2D topological graphs or 3D geometric point clouds. Although most existing pertaining…

Machine Learning · Computer Science 2025-02-10 Shengchao Liu , Weitao Du , Zhiming Ma , Hongyu Guo , Jian Tang

Constitutive modeling based on continuum mechanics theory has been a classical approach for modeling the mechanical responses of materials. However, when constitutive laws are unknown or when defects and/or high degrees of heterogeneity are…

Machine Learning · Computer Science 2022-07-27 Huaiqian You , Quinn Zhang , Colton J. Ross , Chung-Hao Lee , Yue Yu

Imitation learning enables the synthesis of controllers for complex objectives and highly uncertain plant models. However, methods to provide stability guarantees to imitation learned controllers often rely on large amounts of data and/or…

Systems and Control · Electrical Eng. & Systems 2023-09-14 Amy K. Strong , Ethan J. LoCicero , Leila J. Bridgeman

In this article, we investigate the implications of the unsupervised learning rule known as Input-Correlations (ICO) learning in the nonlinear dynamics of two linearly coupled PT-symmetric Li\'enard oscillators. The fixed points of the…

Adaptation and Self-Organizing Systems · Physics 2024-06-21 J. P. Deka , A. Govindarajan , A. K. Sarma